prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate

C12H11ClNO2S+ — CID 13206920

IUPACprop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate
SMILESC=CCOC(=O)C[n+]1csc2cc(Cl)ccc21
InChIInChI=1S/C12H11ClNO2S/c1-2-5-16-12(15)7-14-8-17-11-6-9(13)3-4-10(11)14/h2-4,6,8H,1,5,7H2/q+1
InChIKeyOZERFTARMVBOIP-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.57
Rot. Bonds4

About prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate

prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate (PubChem CID 13206920) has the molecular formula C12H11ClNO2S+ and a molecular weight of 268.75 g/mol. Its IUPAC name is prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate
PubChem CID13206920
Molecular FormulaC12H11ClNO2S+
Molecular Weight268.75 g/mol
Exact Mass268.02
IUPAC Nameprop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate
SMILESC=CCOC(=O)C[n+]1csc2cc(Cl)ccc21
InChIInChI=1S/C12H11ClNO2S/c1-2-5-16-12(15)7-14-8-17-11-6-9(13)3-4-10(11)14/h2-4,6,8H,1,5,7H2/q+1
InChIKeyOZERFTARMVBOIP-UHFFFAOYSA-N
XLogP2.57
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate?
The IUPAC name of prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate (CID 13206920) is prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate.
What is the SMILES notation for prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate?
The canonical SMILES for prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate is C=CCOC(=O)C[n+]1csc2cc(Cl)ccc21.
What is the InChIKey of prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate?
The InChIKey is OZERFTARMVBOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClNO2S/c1-2-5-16-12(15)7-14-8-17-11-6-9(13)3-4-10(11)14/h2-4,6,8H,1,5,7H2/q+1.
What are the key properties of prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate?
prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate has a molecular weight of 268.75 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 13206920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).